FMO DATABASE

FMODB ID: N1ZJQ

Calculation Name: 1CF7-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CF7

Chain ID: B

ChEMBL ID:

UniProt ID: Q16254

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	82
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-552658.11948
FMO2-HF: Nuclear repulsion	519296.604765
FMO2-HF: Total energy	-33361.514715
FMO2-MP2: Total energy	-33457.404003

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:68:GLY)

Summations of interaction energy for fragment #1(B:68:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.008	-0.018999999999999	1.602	-1.689	-2.902	-0.002

Interaction energy analysis for fragmet #1(B:68:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.027

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	70	GLY	0	0.043	0.029	3.877	2.290	3.468	-0.011	-0.695	-0.472	0.002
4	B	71	LEU	0	0.006	-0.013	6.634	-0.138	-0.138	0.000	0.000	0.000	0.000
5	B	72	ARG	1	1.004	1.014	7.377	-1.626	-1.626	0.000	0.000	0.000	0.000
6	B	73	HIS	0	0.005	0.016	2.641	-2.605	-0.966	1.614	-0.960	-2.293	-0.004
7	B	74	PHE	0	0.068	0.006	4.865	-0.627	-0.570	-0.001	-0.011	-0.045	0.000
8	B	75	SER	0	-0.004	-0.017	7.508	-0.026	-0.026	0.000	0.000	0.000	0.000
9	B	76	MET	0	-0.028	0.006	6.025	0.092	0.092	0.000	0.000	0.000	0.000
10	B	77	LYS	1	0.845	0.906	6.531	1.057	1.057	0.000	0.000	0.000	0.000
11	B	78	VAL	0	-0.001	-0.011	9.096	0.063	0.063	0.000	0.000	0.000	0.000
12	B	79	CYS	0	-0.024	-0.005	12.084	0.047	0.047	0.000	0.000	0.000	0.000
13	B	80	GLU	-1	-0.850	-0.917	9.054	-0.749	-0.749	0.000	0.000	0.000	0.000
14	B	81	LYS	1	0.789	0.883	12.980	0.565	0.565	0.000	0.000	0.000	0.000
15	B	82	VAL	0	0.012	-0.003	15.079	0.029	0.029	0.000	0.000	0.000	0.000
16	B	83	GLN	0	-0.010	0.007	16.774	0.037	0.037	0.000	0.000	0.000	0.000
17	B	84	ARG	1	0.911	0.953	16.684	0.249	0.249	0.000	0.000	0.000	0.000
18	B	85	LYS	1	0.802	0.891	17.879	0.277	0.277	0.000	0.000	0.000	0.000
19	B	86	GLY	0	0.044	0.052	21.041	0.016	0.016	0.000	0.000	0.000	0.000
20	B	87	THR	0	-0.070	-0.067	23.112	0.019	0.019	0.000	0.000	0.000	0.000
21	B	88	THR	0	-0.005	-0.012	19.437	-0.019	-0.019	0.000	0.000	0.000	0.000
22	B	89	SER	0	0.019	0.005	21.565	0.017	0.017	0.000	0.000	0.000	0.000
23	B	90	TYR	0	-0.026	-0.035	17.525	-0.023	-0.023	0.000	0.000	0.000	0.000
24	B	91	ASN	0	-0.036	-0.035	18.545	-0.011	-0.011	0.000	0.000	0.000	0.000
25	B	92	GLU	-1	-0.762	-0.824	18.824	-0.240	-0.240	0.000	0.000	0.000	0.000
26	B	93	VAL	0	0.014	0.007	14.635	-0.039	-0.039	0.000	0.000	0.000	0.000
27	B	94	ALA	0	-0.006	-0.015	14.453	-0.073	-0.073	0.000	0.000	0.000	0.000
28	B	95	ASP	-1	-0.768	-0.875	14.359	-0.360	-0.360	0.000	0.000	0.000	0.000
29	B	96	GLU	-1	-0.794	-0.887	14.895	-0.416	-0.416	0.000	0.000	0.000	0.000
30	B	97	LEU	0	-0.025	-0.003	9.570	-0.084	-0.084	0.000	0.000	0.000	0.000
31	B	98	VAL	0	-0.046	-0.027	10.154	-0.184	-0.184	0.000	0.000	0.000	0.000
32	B	99	SER	0	-0.008	0.007	11.684	-0.055	-0.055	0.000	0.000	0.000	0.000
33	B	100	GLU	-1	-0.785	-0.878	9.113	-0.891	-0.891	0.000	0.000	0.000	0.000
34	B	101	PHE	0	-0.038	-0.019	3.979	-0.201	-0.086	0.000	-0.023	-0.092	0.000
35	B	102	THR	0	-0.031	-0.031	8.143	0.039	0.039	0.000	0.000	0.000	0.000
36	B	103	ASN	0	-0.046	-0.030	11.258	0.135	0.135	0.000	0.000	0.000	0.000
37	B	104	SER	0	-0.018	0.008	6.748	0.054	0.054	0.000	0.000	0.000	0.000
38	B	105	ASN	0	0.014	-0.009	9.054	0.040	0.040	0.000	0.000	0.000	0.000
39	B	106	ASN	0	-0.045	-0.021	6.957	0.009	0.009	0.000	0.000	0.000	0.000
40	B	107	HIS	0	0.033	0.058	9.166	0.056	0.056	0.000	0.000	0.000	0.000
41	B	108	LEU	0	0.040	0.018	10.614	0.065	0.065	0.000	0.000	0.000	0.000
42	B	109	ALA	0	0.031	0.007	14.219	-0.018	-0.018	0.000	0.000	0.000	0.000
43	B	110	ALA	0	-0.021	-0.004	16.694	0.008	0.008	0.000	0.000	0.000	0.000
44	B	111	ASP	-1	-0.885	-0.950	13.103	-0.234	-0.234	0.000	0.000	0.000	0.000
45	B	112	SER	0	-0.025	-0.043	13.914	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	113	ALA	0	-0.015	0.008	14.951	-0.006	-0.006	0.000	0.000	0.000	0.000
47	B	114	TYR	0	-0.013	-0.014	14.405	0.024	0.024	0.000	0.000	0.000	0.000
48	B	115	ASP	-1	-0.739	-0.848	9.520	-0.755	-0.755	0.000	0.000	0.000	0.000
49	B	116	GLN	0	0.025	0.024	11.925	0.003	0.003	0.000	0.000	0.000	0.000
50	B	117	LYS	1	0.939	0.961	14.134	0.186	0.186	0.000	0.000	0.000	0.000
51	B	118	ASN	0	-0.003	0.003	11.580	0.050	0.050	0.000	0.000	0.000	0.000
52	B	119	ILE	0	0.053	0.021	8.894	0.075	0.075	0.000	0.000	0.000	0.000
53	B	120	ARG	1	0.864	0.918	11.826	0.338	0.338	0.000	0.000	0.000	0.000
54	B	121	ARG	1	0.818	0.901	15.388	0.081	0.081	0.000	0.000	0.000	0.000
55	B	122	ARG	1	0.830	0.895	9.981	0.096	0.096	0.000	0.000	0.000	0.000
56	B	123	VAL	0	0.049	0.020	12.265	0.055	0.055	0.000	0.000	0.000	0.000
57	B	124	TYR	0	-0.033	-0.012	13.973	0.039	0.039	0.000	0.000	0.000	0.000
58	B	125	ASP	-1	-0.781	-0.855	14.751	0.028	0.028	0.000	0.000	0.000	0.000
59	B	126	ALA	0	0.010	0.008	12.247	0.027	0.027	0.000	0.000	0.000	0.000
60	B	127	LEU	0	0.015	-0.002	14.314	0.017	0.017	0.000	0.000	0.000	0.000
61	B	128	ASN	0	-0.010	0.002	17.330	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	129	VAL	0	0.026	0.012	15.538	0.007	0.007	0.000	0.000	0.000	0.000
63	B	130	LEU	0	-0.003	-0.001	15.227	0.004	0.004	0.000	0.000	0.000	0.000
64	B	131	MET	0	0.001	-0.003	18.188	0.001	0.001	0.000	0.000	0.000	0.000
65	B	132	ALA	0	-0.011	-0.004	21.568	0.004	0.004	0.000	0.000	0.000	0.000
66	B	133	MET	0	-0.039	-0.017	19.116	0.011	0.011	0.000	0.000	0.000	0.000
67	B	134	ASN	0	-0.027	-0.015	22.124	0.001	0.001	0.000	0.000	0.000	0.000
68	B	135	ILE	0	-0.021	0.017	18.219	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	136	ILE	0	-0.066	-0.047	18.638	-0.021	-0.021	0.000	0.000	0.000	0.000
70	B	137	SER	0	0.016	-0.003	22.024	0.010	0.010	0.000	0.000	0.000	0.000
71	B	138	LYS	1	0.811	0.910	20.369	0.086	0.086	0.000	0.000	0.000	0.000
72	B	139	GLU	-1	-0.757	-0.863	24.277	-0.053	-0.053	0.000	0.000	0.000	0.000
73	B	140	LYS	1	0.973	0.981	28.043	0.060	0.060	0.000	0.000	0.000	0.000
74	B	141	LYS	1	0.850	0.889	25.525	0.096	0.096	0.000	0.000	0.000	0.000
75	B	142	GLU	-1	-0.844	-0.878	25.092	-0.101	-0.101	0.000	0.000	0.000	0.000
76	B	143	ILE	0	-0.050	-0.037	19.857	0.010	0.010	0.000	0.000	0.000	0.000
77	B	144	LYS	1	0.911	0.951	23.174	0.066	0.066	0.000	0.000	0.000	0.000
78	B	145	TRP	0	0.033	0.002	17.453	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	146	ILE	0	-0.013	0.017	22.345	0.006	0.006	0.000	0.000	0.000	0.000
80	B	147	GLY	0	0.003	-0.008	21.990	0.000	0.000	0.000	0.000	0.000	0.000
81	B	148	LEU	0	-0.007	-0.012	16.554	0.005	0.005	0.000	0.000	0.000	0.000
82	B	149	PRO	0	0.015	0.025	20.451	0.012	0.012	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:68:GLY)